The CP2K project : input section SIC

Section SIC

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%TDDFPT%SIC.

parameters for the self interaction correction. This section can not be repeated and can be optional.

This section cites following references: [VandeVondele2005b] [PERDEW1981] [dAvezac2005]

Subsections

None

Section keywords

Keyword descriptions

SIC_SCALING_A
SIC_SCALING_A 0.5
Scaling of the coulomb term in sic [experimental]
This optional keyword expects a real. Default value: 1.0000000000000000E+00
This keyword cites following reference: [VandeVondele2005b]
SIC_SCALING_B
SIC_SCALING_B 0.5
Scaling of the xc term in sic [experimental]
This optional keyword expects a real. Default value: 1.0000000000000000E+00
This keyword cites following reference: [VandeVondele2005b]
SIC_METHOD
SIC_METHOD MAURI_US
Method used to remove the self interaction
This optional keyword expects a keyword. Default value: NONE
valid keywords:
  • NONE: Do not apply a sic correction
  • MAURI_US: Employ a (scaled) correction proposed by Mauri and co-workers on the spin density / doublet unpaired orbital
  • MAURI_SPZ: Employ a (scaled) Perdew-Zunger expression on the spin density / doublet unpaired orbital
  • AD: The average density correction
  • EXPLICIT_ORBITALS: (scaled) Perdew-Zunger correction explicitly on a set of orbitals.

This keyword cites following references: [VandeVondele2005b] [PERDEW1981] [dAvezac2005]
ORBITAL_SET
ORBITAL_SET ALL
Type of orbitals treated with the SIC
This optional keyword expects a keyword. Default value: UNPAIRED
valid keywords:
  • UNPAIRED: correction for the unpaired orbitals only, requires a restricted open shell calculation
  • ALL: correction for all orbitals, requires a LSD or ROKS calculation


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